openchemlib 9.9.0 → 9.11.0

package/dist/openchemlib.d.ts

@@ -67,6 +67,11 @@ interface ToMolfileOptions {
    * @default undefined
    */
   customLabelPosition?: 'normal' | 'superscript' | 'auto' | undefined;
+  /**
+   * Remove custom atom labels
+   * @default false
+   */
+  removeCustomAtomLabels?: boolean;
 }
 
 export interface AtomQueryFeatures {
@@ -1280,6 +1285,17 @@ export declare class Molecule {
    */
   getName(): string;
 
+  /**
+   * This method will return the next custom label that can be used for an atom
+   * If the provided label is already used, it will try to increment it
+   * If no label is provided, it will start from '1'
+   * The incrementing works for numbers and letters (lower and uppercase)
+   * If the label contains both letters and numbers, only the number part is incremented
+   * If the label ends with Z or z, it will return '1' as next label
+   * @param label - optional label to start from
+   */
+  getNextCustomAtomLabel(label?: string): string;
+
   /**
    * The stereo problem flag is set by the stereo recognition (available
    * equal/above helper level cHelperParities) if an atom has over- or

package/dist/openchemlib.debug.js

@@ -1288,6 +1288,40 @@ function init(OCL) {
   delete OCL.GenericUIHelper;
 }
 
+// lib/extend/appendGetNextCustomAtomLabel.js
+function appendGetNextCustomAtomLabel(Molecule2) {
+  Molecule2.prototype.getNextCustomAtomLabel = function getNextCustomAtomLabel(label) {
+    let nextLabel = label || "1";
+    const existingLabels = /* @__PURE__ */ new Set();
+    for (let i = 0; i < this.getAllAtoms(); i++) {
+      const existingLabel = this.getAtomCustomLabel(i);
+      if (existingLabel) {
+        existingLabels.add(existingLabel);
+      }
+    }
+    let counter = 0;
+    while (existingLabels.has(nextLabel) && counter++ < 100) {
+      nextLabel = getNextLabel(nextLabel);
+    }
+    return nextLabel;
+  };
+}
+function getNextLabel(label) {
+  const match = label.match(/(\d+)/);
+  if (match) {
+    const number = Number.parseInt(match[1], 10);
+    return label.replace(/(\d+)/, (number + 1).toString());
+  }
+  const match2 = label.match(/([a-yA-Y])([^a-zA-Z]*)$/);
+  if (match2) {
+    const char = match2[1];
+    const nextChar = String.fromCodePoint(char.codePointAt(0) + 1);
+    if (nextChar === "Z" || nextChar === "z") return "1";
+    return label.replace(/([a-yA-Y])([^a-zA-Z]*)$/, `${nextChar}$2`);
+  }
+  return "1";
+}
+
 // lib/extend/utils/changeMolfileCustomLabelPosition.js
 function changeMolfileCustomLabelPosition(molecule, customLabelPosition) {
   switch (customLabelPosition) {
@@ -1369,6 +1403,14 @@ function extendFromMolfile(Molecule2) {
 }
 
 // lib/extend/extendToMolfile.js
+var CUSTOM_ATOMS_LABELS_TAGS = [
+  "M  STY",
+  "M  SLB",
+  "M  SAL",
+  "M  SDT",
+  "M  SDD",
+  "M  SED"
+];
 function extendToMolfile(Molecule2) {
   const _toMolfile = Molecule2.prototype.toMolfile;
   Molecule2.prototype.toMolfile = function toMolfile(options = {}) {
@@ -1376,14 +1418,20 @@ function extendToMolfile(Molecule2) {
     const {
       includeCustomAtomLabelsAsALines = false,
       includeCustomAtomLabelsAsVLines = false,
-      customLabelPosition
+      customLabelPosition,
+      removeCustomAtomLabels = false
     } = options;
     changeMolfileCustomLabelPosition(molecule, customLabelPosition);
     const molfile = _toMolfile.call(this);
-    if (!includeCustomAtomLabelsAsALines && !includeCustomAtomLabelsAsVLines) {
+    if (!includeCustomAtomLabelsAsALines && !includeCustomAtomLabelsAsVLines && !removeCustomAtomLabels) {
       return molfile;
     }
-    const lines = molfile.split("\n");
+    let lines = molfile.split("\n");
+    if (removeCustomAtomLabels) {
+      lines = lines.filter(
+        (line) => !CUSTOM_ATOMS_LABELS_TAGS.some((tag) => line.startsWith(tag))
+      );
+    }
     if (lines.length < 4 || !lines[3].includes("V2000")) {
       return molfile;
     }
@@ -1436,6 +1484,7 @@ function extendOCL(OCL) {
   };
   extendFromMolfile(Molecule2);
   extendToMolfile(Molecule2);
+  appendGetNextCustomAtomLabel(Molecule2);
   function parseMoleculeFromText(text) {
     if (!text) {
       return null;
@@ -71143,7 +71192,7 @@ function getExports($wnd) {
   $sendStats("moduleStartup", "end");
   $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps);
   const toReturn = $wnd["OCL"];
-  toReturn.version = "9.9.0";
+  toReturn.version = "9.11.0";
   return toReturn;
 }
 var isBrowserWindow = typeof window !== "undefined" && typeof window.document !== "undefined";
@@ -71287,8 +71336,8 @@ export {
 };
 /**
  * openchemlib - Manipulate molecules
- * @version v9.9.0
- * @date 2025-10-07T16:21:21.464Z
+ * @version v9.11.0
+ * @date 2025-10-13T06:58:26.504Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */